[
  {
    "molid": "mol17318",
    "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12",
    "microspecies": [
      {
        "id": "1_1",
        "charge": 1,
        "smiles": "Cc1csc2cc([C@H](C)[NH2+]c3ncnc(N)c3C#N)c(-c3cccc(CN4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12",
        "std_free_energy": -4.898980617523193,
        "relative_population": 0.05344923664064025
      },
      {
        "id": "1_5",
        "charge": 1,
        "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC(N(C)CCC(F)(F)F)CC4)c3)c(=O)n12",
        "std_free_energy": -7.235771179199219,
        "relative_population": 0.553091205944618
      },
      {
        "id": "1_6",
        "charge": 1,
        "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(CN4CCC([NH+](C)CCC(F)(F)F)CC4)c3)c(=O)n12",
        "std_free_energy": -6.731581687927246,
        "relative_population": 0.3340642788231022
      },
      {
        "id": "2_12",
        "charge": 2,
        "smiles": "Cc1csc2cc([C@H](C)Nc3ncnc(N)c3C#N)c(-c3cccc(C[NH+]4CCC([NH+](C)CCC(F)(F)F)CC4)c3)c(=O)n12",
        "std_free_energy": -5.119216442108154,
        "relative_population": 0.9602645082002598
      }
    ],
    "macro_pka_values": [
      {
        "pka_value": 7.3,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      },
      {
        "pka_value": 6.0,
        "charge_state_pre": 2,
        "charge_state_post": 1,
        "data_source": "OCHEM"
      }
    ]
  }
]